(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl butanoate

C9H12O5 — CID 15135437

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl butanoate
SMILESCCCC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C9H12O5/c1-3-4-8(10)12-5-7-6(2)13-9(11)14-7/h3-5H2,1-2H3
InChIKeyPWNHIQHLDWETBM-UHFFFAOYSA-N
MW200.19 g/mol
LogP1.38
Rot. Bonds4

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl butanoate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl butanoate (PubChem CID 15135437) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl butanoate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl butanoate
PubChem CID15135437
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl butanoate
SMILESCCCC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C9H12O5/c1-3-4-8(10)12-5-7-6(2)13-9(11)14-7/h3-5H2,1-2H3
InChIKeyPWNHIQHLDWETBM-UHFFFAOYSA-N
XLogP1.38
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl butanoate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl butanoate (CID 15135437) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl butanoate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl butanoate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl butanoate is CCCC(=O)OCc1oc(=O)oc1C.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl butanoate?
The InChIKey is PWNHIQHLDWETBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-3-4-8(10)12-5-7-6(2)13-9(11)14-7/h3-5H2,1-2H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl butanoate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl butanoate has a molecular weight of 200.19 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl butanoate is sourced from PubChem (CID 15135437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).